MMsINC Database Search


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MMsINC code: MMs01112329

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O=C1N(CC(C)C)C(=O)c2c3c1ccc1c3c(cc2)C(=O)N(CC(C)C)C1=O

InChI:

InChI=1/C22H22N2O4/c1-11(2)9-23-19(25)13-5-7-15-18-16(8-6-14(17(13)18)20(23)26)22(28)24(21(15)27)10-12(3)4/h5-8,11-12H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5646 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.82396	SlogP: 3.3438	Reactive groups: 0

Topological Properties
Globularity: 0.0479336	Sterimol/B1: 2.88507	Sterimol/B2: 4.00851	Sterimol/B3: 4.62086
Sterimol/B4: 4.93247	Sterimol/L: 17.9891

Surface and Volume Properties
Accessible surface: 593.687	Positive charged surface: 372.004	Negative charged surface: 210.79	Volume: 351.875
Hydrophobic surface: 417.547	Hydrophilic surface: 176.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.